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Modelling of various materials for Molecular Dynamics simulation

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Generation of LAMMPS data file for Polyethylene

Polyethylene

Description

This code can generate LAMMPS data file for Polyethylene depending upon user input. It can generate single polymer chain of any number of monomers or a full simulation box containing number of such polymer chains. By default OPLS force field parameters are included for the molecules.

How to use

Simply execute the python file "polyethylene_structure.py" using Python2 or Python3. Then use VMD or OVITO to visualize molecules.

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Modelling of various materials for Molecular Dynamics simulation

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